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| CAS No.: | 166663-25-8 |
|---|---|
| Name: | Anidulafungin |
| Molecular Structure: | |
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| Formula: | C58H73N7O17 |
| Molecular Weight: | 1140.25 |
| Synonyms: | LY 303366;Ecalta;Eraxis;Anidulafungin; |
| EINECS: | 658-060-4 |
| Density: | 1.47 g/cm3 |
| Boiling Point: | 1477 °C at 760 mmHg |
| Flash Point: | 847 °C |
| PSA: | 377.42000 |
| LogP: | 0.65480 |
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C
- 166663-25-8
Anidulafungin
| Conditions | Yield |
|---|---|
| With potassium dihydrogenphosphate In water; acetone at 55℃; for 3h; Large scale; | A n/a B n/a C 71% |
- 158937-65-6
2,4,5-trichlorophenyl 4-(4'-pentyloxybiphenyl)benzoate
- 166663-25-8
Anidulafungin
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide Ambient temperature; Yield given; |
- 619-44-3
methyl 4-iodobenzoate
- 166663-25-8
Anidulafungin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 1.) sec-butyllithium, 2.) triisopropyl borate, 3.) K2CO3, tetrakis(triphenylphosphine)palladium(0) 2: 2 N aq. NaOH / dioxane / 17 h / Heating 3: dicyclohexylcarbodiimide / CH2Cl2 / Ambient temperature 4: dimethylformamide / Ambient temperature View Scheme |
- 63619-51-2
4-bromo-4'-pentyloxybiphenyl
- 166663-25-8
Anidulafungin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 1.) sec-butyllithium, 2.) triisopropyl borate, 3.) K2CO3, tetrakis(triphenylphosphine)palladium(0) 2: 2 N aq. NaOH / dioxane / 17 h / Heating 3: dicyclohexylcarbodiimide / CH2Cl2 / Ambient temperature 4: dimethylformamide / Ambient temperature View Scheme |
- 158938-08-0
4′′-(pentyloxy)-1,1′:4′,1′′-terphenyl-4-carboxylic acid
- 166663-25-8
Anidulafungin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: dicyclohexylcarbodiimide / CH2Cl2 / Ambient temperature 2: dimethylformamide / Ambient temperature View Scheme |
- 158937-30-5
4′′-pentyloxy-[1,1':4',1′′-terphenyl]-4-carboxylic acid methyl ester
- 166663-25-8
Anidulafungin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 2 N aq. NaOH / dioxane / 17 h / Heating 2: dicyclohexylcarbodiimide / CH2Cl2 / Ambient temperature 3: dimethylformamide / Ambient temperature View Scheme |
- 166663-25-8
Anidulafungin
- 179118-65-1
4''-pentyloxy-[1,1';4',1'']terphenyl-4-carboxylic acid {11,20,25-trihydroxy-3,15-bis-(1-hydroxy-ethyl)-6-[1-hydroxy-2-(4-hydroxy-phenyl)-ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaaza-tricyclo[22.3.0.09,13]heptacos-18-yl}-amide
| Conditions | Yield |
|---|---|
| With triethylsilane; trifluoroacetic acid In dichloromethane for 24h; Ambient temperature; | 70% |
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid for 3h; Ambient temperature; |
| Conditions | Yield |
|---|---|
| With caesium carbonate In N,N-dimethyl-formamide |
- 166663-25-8
Anidulafungin
| Conditions | Yield |
|---|---|
| With acetic acid; sodium nitrite |
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Specification
The Anidulafungin with CAS registry number 166663-25-8, belongs to the class of Antifungals. The IUPAC name is N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydr o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide. In addition, the molecular formula is C58H73N7O17 and the molecular weight is 1140.24. And it is a cyclic hexapeptide echinocandin. It is an antifungal drug originally manufactured and submitted for FDA. This drug is safe to use in patients with any degree of hepatic or renal impairment. What's more, this chemical inhibits glucan synthase, which is important in the formation of β-(1,3)-D-glucan.
Physical properties about Anidulafungin are: (1)ACD/LogP: 4.343; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4.34; (4)ACD/LogD (pH 7.4): 4.34; (5)ACD/BCF (pH 5.5): 1174.94; (6)ACD/BCF (pH 7.4): 1170.92; (7)ACD/KOC (pH 5.5): 5480.66; (8)ACD/KOC (pH 7.4): 5461.93; (9)#H bond acceptors: 24; (10)#H bond donors: 14; (11)#Freely Rotating Bonds: 23; (12)Index of Refraction: 1.688; (13)Molar Refractivity: 294.242 cm3; (14)Molar Volume: 771.385 cm3; (15)Polarizability: 116.647 10-24cm3; (16)Surface Tension: 88.3550033569336 dyne/cm; (17)Density: 1.478 g/cm3; (18)Flash Point: 847.048 °C; (19)Enthalpy of Vaporization: 237.592 kJ/mol; (20)Boiling Point: 1476.982 °C at 760 mmHg
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4N7[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5[C@H](C(=O)N[C@H](O)[C@H](O)C[C@H](NC(=O)c3ccc(c2ccc(c1ccc(OCCCCC)cc1)cc2)cc3)C(=O)N[C@H]4[C@H](O)C)[C@@H](O)[C@@H](C)C5)[C@H](O)C)[C@H](O)[C@@H](O)c6ccc(O)c c6)C[C@@H](O)C7
(2)InChI: InChI=1/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
(3)InChIKey: JHVAMHSQVVQIOT-MFAJLEFUBR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 1gm/kg (1000mg/kg) | Drugs of the Future. Vol. 19, Pg. 338, 1994. |